[QE-users] K path of supercell

[Giuseppe Mattioli]

Dear Priya

Google is a good starting point for solving general-purpose problems:  
Supercells fold the unit cell band structure and make it difficult to  
compare with undoped band structures. If you type "unfolding supercell  
band structure" you find a lot of interesting tutorials. This one  
(among many other) might be useful to you

https://www.ifm.liu.se/theomod/compphys/band-unfolding/

HTH
Giuseppe

Priya Shrivastava <priyashrivastava16 at gmail.com> ha scritto:

> Dear all ,
>
> Please bear with me ( i m newbie) .I try to dope an fcc unit cell by making
> supercell of 1x1x2. So the symmetry of supercell becomes R3m while unit
> cell has fm-3m symmetry so is it correct that BZ would change for my
> supercell and i can no longer use the k path that is provided for fcc unit
> cell.
>
> if this is true what should i do because i would like to compare the band
> structure of unitcell with supercell to see impurity effect.
>
> I tried to read kittel and several other things but i couldn't come to any
> conclusion.please help.
>
> Thanks,
> Priya



GIUSEPPE MATTIOLI
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